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Molecule
N-Methyl-N-Pentyl-Β-Alanine Hydrochloride
CAS: 625120-81-2 · C9H20ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 625120-81-2
- Molecular Formula
- C9H20ClNO2
- Molecular Mass
- 209.72 g/mol
Identifiers
CAS Registry Number
625120-81-2
SMILES
CCCCCN(C)CCC(=O)O.Cl
InChI Key
YDWXRULMHQZBEX-UHFFFAOYSA-N
InChI
InChI=1S/C9H19NO2.ClH/c1-3-4-5-7-10(2)8-6-9(11)12;/h3-8H2,1-2H3,(H,11,12);1H
Names and Synonyms
- N-Methyl-N-Pentyl-Β-Alanine Hydrochloride Synonym
- β-Alanine, N-methyl-N-pentyl-, hydrochloride (1:1) Synonym
- β-Alanine, N-methyl-N-pentyl-, hydrochloride Synonym
- Ibanic acid hydrochloride Synonym
- N-Methyl-N-pentyl-β-alanine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.72 g/mol | CAS Common Chemistry |
| 209.717 g/mol | RDKit | |
| 209.714 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)CCN(C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO2.ClH/c1-3-4-5-7-10(2)8-6-9(11)12;/h3-8H2,1-2H3,(H,11,12);1H | CAS Common Chemistry |
| InChI Key | InChIKey=YDWXRULMHQZBEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97.0-98.5 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | N-Methyl-N-pentyl-β-alanine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | 2.0048999999999997 | RDKit |
| 2.0049 | RDKit | |
| Molar Refractivity | 56.52280000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 209.11825656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 209.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H20ClNO2.
